1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea

C27H44N6O3 — CID 166631429

IUPAC1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCOc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCCCN(C)C
InChIInChI=1S/C27H44N6O3/c1-22-20-28-21-32(22)15-8-13-29-27(34)33(23-11-16-31(4)17-12-23)24-9-10-25(26(19-24)35-5)36-18-7-6-14-30(2)3/h9-10,19-21,23H,6-8,11-18H2,1-5H3,(H,29,34)
InChIKeyWPDYRQOMDMIUJS-UHFFFAOYSA-N
MW500.69 g/mol
LogP3.62
Rot. Bonds13

About 1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea

1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea (PubChem CID 166631429) has the molecular formula C27H44N6O3 and a molecular weight of 500.69 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea
PubChem CID166631429
Molecular FormulaC27H44N6O3
Molecular Weight500.69 g/mol
Exact Mass500.35
IUPAC Name1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCOc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCCCN(C)C
InChIInChI=1S/C27H44N6O3/c1-22-20-28-21-32(22)15-8-13-29-27(34)33(23-11-16-31(4)17-12-23)24-9-10-25(26(19-24)35-5)36-18-7-6-14-30(2)3/h9-10,19-21,23H,6-8,11-18H2,1-5H3,(H,29,34)
InChIKeyWPDYRQOMDMIUJS-UHFFFAOYSA-N
XLogP3.62
TPSA75.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(Cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 162369621
1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]urea
CID 6539194
1-(3-(1H-Imidazol-1-yl)propyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 6539195
1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea
CID 6539196
1-(3,4-dimethoxyphenyl)-3-[4-(1H-imidazol-1-yl)butyl]thiourea
CID 6539198
1-((R)-3-(1H-imidazol-1-yl)-2-methylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 6539199
1-((S)-3-(1H-imidazol-1-yl)-2-methylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 6539200
Thioamide deriv. 85
CID 6539216
N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine
CID 132021720
1-[3-Methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 137650020
1-[4-[4-(2-Amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 166626228
1-[4-[4-(2-Amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 166627484

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea (CID 166631429) is 1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea is COc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCCCN(C)C.
What is the InChIKey of 1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is WPDYRQOMDMIUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N6O3/c1-22-20-28-21-32(22)15-8-13-29-27(34)33(23-11-16-31(4)17-12-23)24-9-10-25(26(19-24)35-5)36-18-7-6-14-30(2)3/h9-10,19-21,23H,6-8,11-18H2,1-5H3,(H,29,34).
What are the key properties of 1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea?
1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 500.69 g/mol, XLogP of 3.62, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 166631429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).